HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=70",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=68",
"results": [
{
"id": "mp-561423",
"created_at": "2022-09-04T14:42:58.921747Z",
"structure_string": "Zr2 Tl2 Cd2 F14\n1.0\n3.471825 -5.664092 0.000000\n3.471825 5.664092 0.000000\n0.000000 0.000000 8.651345\nZr Tl Cd F\n2 2 2 14\ndirect\n0.191309 0.808691 0.750000 Zr\n0.808691 0.191309 0.250000 Zr\n0.500000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.807988 0.192012 0.750000 Cd\n0.192011 0.807988 0.250000 Cd\n0.799064 0.200936 0.486348 F\n0.845057 0.563840 0.750000 F\n0.436160 0.154943 0.750000 F\n0.154943 0.436160 0.250000 F\n0.799064 0.200936 0.013652 F\n0.200936 0.799064 0.513652 F\n0.830148 0.523334 0.250000 F\n0.476666 0.169852 0.250000 F\n0.563840 0.845057 0.250000 F\n0.523334 0.830148 0.750000 F\n0.200936 0.799064 0.986348 F\n0.169852 0.476666 0.750000 F\n0.009395 0.990605 0.750000 F\n0.990605 0.009395 0.250000 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zr",
"Tl",
"Cd",
"F"
],
"chemical_system": "Cd-F-Tl-Zr",
"density": 5.280564162096201,
"density_atomic": 0.058779818916750506,
"volume": 340.2528345370692,
"volume_molar": 10.245252317856101,
"formula_full": "Zr2 Tl2 Cd2 F14",
"formula_reduced": "ZrTlCdF7",
"formula_anonymous": "ABCD7",
"energy": -114.6208474,
"energy_per_atom": -5.73104237,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.15284739999998,
"band_gap": 2.0074,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.404000Z",
"spacegroup": 63
},
{
"id": "mp-1093986",
"created_at": "2022-09-04T14:45:54.352919Z",
"structure_string": "Zr2 Tl1 Tc1\n1.0\n-5.296662 7.270478 10.562975\n5.296662 -7.270478 10.562975\n5.296662 7.270478 -10.562975\nZr Tl Tc\n2 1 1\ndirect\n0.000000 0.211325 0.211325 Zr\n0.000000 0.788675 0.788675 Zr\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Tl",
"Tc"
],
"chemical_system": "Tc-Tl-Zr",
"density": 0.4947983915758999,
"density_atomic": 0.0024583772235178742,
"volume": 1627.0895946050555,
"volume_molar": 244.96406419607453,
"formula_full": "Zr2 Tl1 Tc1",
"formula_reduced": "Zr2TlTc",
"formula_anonymous": "ABC2",
"energy": -18.07053743,
"energy_per_atom": -4.5176343575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.07053743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.975000Z",
"spacegroup": 71
},
{
"id": "mp-1183046",
"created_at": "2022-09-04T14:39:18.777927Z",
"structure_string": "Zr2 Ti6\n1.0\n3.033353 -5.253922 0.000000\n3.033353 5.253922 0.000000\n0.000000 0.000000 4.763093\nZr Ti\n2 6\ndirect\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.160294 0.320588 0.250000 Ti\n0.679412 0.839706 0.250000 Ti\n0.160294 0.839706 0.250000 Ti\n0.839706 0.679412 0.750000 Ti\n0.320588 0.160294 0.750000 Ti\n0.839706 0.160294 0.750000 Ti\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Ti"
],
"chemical_system": "Ti-Zr",
"density": 5.1368607488850575,
"density_atomic": 0.0526943868923586,
"volume": 151.81882685801034,
"volume_molar": 11.428429316962584,
"formula_full": "Zr2 Ti6",
"formula_reduced": "ZrTi3",
"formula_anonymous": "AB3",
"energy": -64.21833006,
"energy_per_atom": -8.0272912575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.21833006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.288000Z",
"spacegroup": 194
},
{
"id": "mp-752953",
"created_at": "2022-09-04T14:43:22.057655Z",
"structure_string": "Zr2 Ti4 O2\n1.0\n2.470764 -4.067495 0.000000\n2.470764 4.067495 0.000000\n0.000000 0.000000 6.061284\nZr Ti O\n2 4 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.663296 0.336704 0.253576 Ti\n0.663296 0.336704 0.746424 Ti\n0.336704 0.663296 0.746424 Ti\n0.336704 0.663296 0.253576 Ti\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"O"
],
"chemical_system": "O-Ti-Zr",
"density": 5.532622801807844,
"density_atomic": 0.0656654712683282,
"volume": 121.82962895841675,
"volume_molar": 9.170939679076973,
"formula_full": "Zr2 Ti4 O2",
"formula_reduced": "ZrTi2O",
"formula_anonymous": "ABC2",
"energy": -70.38567445999999,
"energy_per_atom": -8.798209307499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.01167446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.311000Z",
"spacegroup": 65
},
{
"id": "mp-27296",
"created_at": "2022-09-04T14:39:07.493348Z",
"structure_string": "Zr2 Ti4 O2\n1.0\n2.325813 -4.028427 0.000000\n2.325813 4.028427 0.000000\n0.000000 0.000000 6.714529\nZr Ti O\n2 4 2\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.716335 Ti\n0.333333 0.666667 0.283665 Ti\n0.333333 0.666667 0.716335 Ti\n0.666667 0.333333 0.283665 Ti\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"O"
],
"chemical_system": "O-Ti-Zr",
"density": 5.357080130139805,
"density_atomic": 0.0635819942854013,
"volume": 125.82178476645917,
"volume_molar": 9.471456231725512,
"formula_full": "Zr2 Ti4 O2",
"formula_reduced": "ZrTi2O",
"formula_anonymous": "ABC2",
"energy": -68.50537127999999,
"energy_per_atom": -8.563171409999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.13137128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.088000Z",
"spacegroup": 191
},
{
"id": "mp-690799",
"created_at": "2022-09-04T14:41:22.399163Z",
"structure_string": "Zr2 Ti4 H8\n1.0\n0.000000 4.076171 4.076171\n4.076171 0.000000 4.076171\n4.076171 4.076171 0.000000\nZr Ti H\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Zr\n0.125000 0.125000 0.625000 Ti\n0.125000 0.625000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.125000 0.125000 Ti\n0.355611 0.355611 0.933167 H\n0.355611 0.933167 0.355611 H\n0.933167 0.355611 0.355611 H\n0.355611 0.355611 0.355611 H\n0.894389 0.894389 0.316833 H\n0.894389 0.316833 0.894389 H\n0.316833 0.894389 0.894389 H\n0.894389 0.894389 0.894389 H\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"H"
],
"chemical_system": "H-Ti-Zr",
"density": 4.6827610339371795,
"density_atomic": 0.10335722852937648,
"volume": 135.45254840130394,
"volume_molar": 5.826530805524038,
"formula_full": "Zr2 Ti4 H8",
"formula_reduced": "Zr(TiH2)2",
"formula_anonymous": "AB2C4",
"energy": -83.84529445,
"energy_per_atom": -5.988949603571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.41329445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002618,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.857000Z",
"spacegroup": 227
},
{
"id": "mp-1215242",
"created_at": "2022-09-04T14:43:04.425618Z",
"structure_string": "Zr2 Ti4 Al2\n1.0\n2.967819 -5.134245 0.000000\n2.967819 5.134245 0.000000\n0.000000 0.000000 4.794996\nZr Ti Al\n2 4 2\ndirect\n0.335744 0.166385 0.500000 Zr\n0.833615 0.664256 0.500000 Zr\n0.830996 0.169004 0.500000 Ti\n0.655683 0.835303 0.000000 Ti\n0.164697 0.344317 0.000000 Ti\n0.174076 0.825924 0.000000 Ti\n0.333724 0.666276 0.500000 Al\n0.671259 0.328741 0.000000 Al\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"Al"
],
"chemical_system": "Al-Ti-Zr",
"density": 4.862256923297809,
"density_atomic": 0.05474667432699209,
"volume": 146.12759767319255,
"volume_molar": 11.000012026357677,
"formula_full": "Zr2 Ti4 Al2",
"formula_reduced": "ZrTi2Al",
"formula_anonymous": "ABC2",
"energy": -58.07103847,
"energy_per_atom": -7.25887980875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.07103847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.897000Z",
"spacegroup": 38
},
{
"id": "mp-1080389",
"created_at": "2022-09-04T14:47:58.175559Z",
"structure_string": "Zr2 Ti4\n1.0\n0.000000 3.913738 3.913738\n3.913738 0.000000 3.913738\n3.913738 3.913738 0.000000\nZr Ti\n2 4\ndirect\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"Ti"
],
"chemical_system": "Ti-Zr",
"density": 5.178666023283811,
"density_atomic": 0.0500433077247649,
"volume": 119.89615140948773,
"volume_molar": 12.033858339503459,
"formula_full": "Zr2 Ti4",
"formula_reduced": "ZrTi2",
"formula_anonymous": "AB2",
"energy": -47.74588126,
"energy_per_atom": -7.957646876666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.74588126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7944722,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.222000Z",
"spacegroup": 227
},
{
"id": "mp-1216039",
"created_at": "2022-09-04T14:41:19.777242Z",
"structure_string": "Zr2 Ti3 Pb5 O15\n1.0\n4.018689 0.000000 0.000000\n0.000000 4.489721 0.000000\n0.000000 0.000000 19.877342\nZr Ti Pb O\n2 3 5 15\ndirect\n0.500000 0.479521 0.105231 Zr\n0.500000 0.479521 0.894769 Zr\n0.500000 0.486647 0.306592 Ti\n0.500000 0.486168 0.500000 Ti\n0.500000 0.486647 0.693408 Ti\n0.000000 0.040204 0.000000 Pb\n0.000000 0.040898 0.209373 Pb\n0.000000 0.045474 0.403498 Pb\n0.000000 0.045474 0.596502 Pb\n0.000000 0.040898 0.790627 Pb\n0.500000 0.918636 0.104942 O\n0.500000 0.876522 0.305759 O\n0.500000 0.875260 0.500000 O\n0.500000 0.876522 0.694241 O\n0.500000 0.918636 0.895058 O\n0.000000 0.372400 0.105817 O\n0.000000 0.393663 0.307163 O\n0.000000 0.392558 0.500000 O\n0.000000 0.393663 0.692837 O\n0.000000 0.372400 0.894183 O\n0.500000 0.390818 0.000000 O\n0.500000 0.382387 0.211124 O\n0.500000 0.380703 0.403766 O\n0.500000 0.380703 0.596234 O\n0.500000 0.382387 0.788876 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti-Zr",
"density": 7.417548433733679,
"density_atomic": 0.06970724947176503,
"volume": 358.6427550856998,
"volume_molar": 8.63918861472116,
"formula_full": "Zr2 Ti3 Pb5 O15",
"formula_reduced": "Zr2Ti3(PbO3)5",
"formula_anonymous": "A2B3C5D15",
"energy": -202.66143359000003,
"energy_per_atom": -8.1064573436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.35643359,
"band_gap": 2.2361000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.603000Z",
"spacegroup": 25
},
{
"id": "mp-1216408",
"created_at": "2022-09-04T14:46:07.688034Z",
"structure_string": "Zr2 Ti3 Pb5 O15\n1.0\n3.114964 5.019009 0.000000\n-3.114964 5.019009 0.000000\n0.000000 4.651147 25.232244\nZr Ti Pb O\n2 3 5 15\ndirect\n0.939757 0.939757 0.584092 Zr\n0.337341 0.337341 0.377810 Zr\n0.732008 0.732008 0.176943 Ti\n0.130544 0.130544 0.981146 Ti\n0.535077 0.535077 0.784263 Ti\n0.242733 0.242733 0.536609 Pb\n0.640567 0.640567 0.329714 Pb\n0.042348 0.042348 0.135051 Pb\n0.442203 0.442203 0.938446 Pb\n0.844706 0.844706 0.743522 Pb\n0.919753 0.919753 0.659762 O\n0.321740 0.321740 0.453273 O\n0.724418 0.724418 0.246274 O\n0.120956 0.120956 0.050772 O\n0.520176 0.520176 0.854135 O\n0.717625 0.239104 0.758265 O\n0.123094 0.618660 0.555710 O\n0.520190 0.013530 0.350602 O\n0.913667 0.432448 0.152471 O\n0.312871 0.833384 0.955697 O\n0.239104 0.717625 0.758265 O\n0.618660 0.123094 0.555710 O\n0.013530 0.520190 0.350602 O\n0.432448 0.913667 0.152471 O\n0.833384 0.312871 0.955697 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti-Zr",
"density": 3.3718292613918277,
"density_atomic": 0.0316871464473509,
"volume": 788.9634379523009,
"volume_molar": 19.004995511369128,
"formula_full": "Zr2 Ti3 Pb5 O15",
"formula_reduced": "Zr2Ti3(PbO3)5",
"formula_anonymous": "A2B3C5D15",
"energy": -190.86368477,
"energy_per_atom": -7.6345473908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.55868477,
"band_gap": 2.6398,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.815000Z",
"spacegroup": 8
},
{
"id": "mp-1215197",
"created_at": "2022-09-04T14:45:28.411306Z",
"structure_string": "Zr2 Ti2 O8\n1.0\n4.783973 0.000000 0.000000\n0.000000 5.150462 0.000000\n0.000000 0.000000 5.719985\nZr Ti O\n2 2 8\ndirect\n0.000000 0.500000 0.422775 Zr\n0.500000 0.000000 0.577225 Zr\n0.000000 0.000000 0.068899 Ti\n0.500000 0.500000 0.931101 Ti\n0.738353 0.176935 0.877002 O\n0.761647 0.676935 0.122998 O\n0.238353 0.323065 0.122998 O\n0.261647 0.823065 0.877002 O\n0.284213 0.340584 0.648376 O\n0.215787 0.840584 0.351624 O\n0.784213 0.159416 0.351624 O\n0.715787 0.659416 0.648376 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"O"
],
"chemical_system": "O-Ti-Zr",
"density": 4.78558287734404,
"density_atomic": 0.08514349022831712,
"volume": 140.93854935734154,
"volume_molar": 7.0729315228343195,
"formula_full": "Zr2 Ti2 O8",
"formula_reduced": "ZrTiO4",
"formula_anonymous": "ABC4",
"energy": -115.59715978,
"energy_per_atom": -9.633096648333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.10115978,
"band_gap": 2.6223,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013755,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.909000Z",
"spacegroup": 18
},
{
"id": "mp-1215230",
"created_at": "2022-09-04T14:44:27.592502Z",
"structure_string": "Zr2 Ti2 Mn8\n1.0\n2.421154 -4.193562 0.000000\n2.421154 4.193562 0.000000\n0.000000 0.000000 8.042651\nZr Ti Mn\n2 2 8\ndirect\n0.666667 0.333333 0.569237 Zr\n0.333333 0.666667 0.430763 Zr\n0.333333 0.666667 0.058894 Ti\n0.666667 0.333333 0.941106 Ti\n0.828760 0.171240 0.240691 Mn\n0.828760 0.657519 0.240691 Mn\n0.342481 0.171240 0.240691 Mn\n0.171240 0.828760 0.759309 Mn\n0.171240 0.342481 0.759309 Mn\n0.657519 0.828760 0.759309 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"Mn"
],
"chemical_system": "Mn-Ti-Zr",
"density": 7.297079676252952,
"density_atomic": 0.07347617579776763,
"volume": 163.31824390300653,
"volume_molar": 8.19604544549931,
"formula_full": "Zr2 Ti2 Mn8",
"formula_reduced": "ZrTiMn4",
"formula_anonymous": "ABC4",
"energy": -108.76775981,
"energy_per_atom": -9.063979984166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.76775981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7172847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.924000Z",
"spacegroup": 164
}
]
}